N-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine

C17H26F2N2 — CID 114594244

IUPACN-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(N2CC(C)CC(C)C2C)c(F)c1
InChIInChI=1S/C17H26F2N2/c1-5-20-9-14-7-15(18)17(16(19)8-14)21-10-11(2)6-12(3)13(21)4/h7-8,11-13,20H,5-6,9-10H2,1-4H3
InChIKeyJFQMFHWICJWNBN-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.95
Rot. Bonds4

About N-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine

N-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine (PubChem CID 114594244) has the molecular formula C17H26F2N2 and a molecular weight of 296.41 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine
PubChem CID114594244
Molecular FormulaC17H26F2N2
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC NameN-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(N2CC(C)CC(C)C2C)c(F)c1
InChIInChI=1S/C17H26F2N2/c1-5-20-9-14-7-15(18)17(16(19)8-14)21-10-11(2)6-12(3)13(21)4/h7-8,11-13,20H,5-6,9-10H2,1-4H3
InChIKeyJFQMFHWICJWNBN-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine (CID 114594244) is N-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine is CCNCc1cc(F)c(N2CC(C)CC(C)C2C)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine?
The InChIKey is JFQMFHWICJWNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2/c1-5-20-9-14-7-15(18)17(16(19)8-14)21-10-11(2)6-12(3)13(21)4/h7-8,11-13,20H,5-6,9-10H2,1-4H3.
What are the key properties of N-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine?
N-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine has a molecular weight of 296.41 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-(2,3,5-trimethylpiperidin-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 114594244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).